5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide

C20H20N4O2S — CID 55560255

IUPAC5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide
SMILESNC(=O)C1CC(C(=O)N2CCCSc3ccccc32)=NN1c1ccccc1
InChIInChI=1S/C20H20N4O2S/c21-19(25)17-13-15(22-24(17)14-7-2-1-3-8-14)20(26)23-11-6-12-27-18-10-5-4-9-16(18)23/h1-5,7-10,17H,6,11-13H2,(H2,21,25)
InChIKeyOCPKNYWFJWCDIF-UHFFFAOYSA-N
MW380.47 g/mol
LogP2.64
Rot. Bonds3

About 5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide

5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide (PubChem CID 55560255) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide
PubChem CID55560255
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide
SMILESNC(=O)C1CC(C(=O)N2CCCSc3ccccc32)=NN1c1ccccc1
InChIInChI=1S/C20H20N4O2S/c21-19(25)17-13-15(22-24(17)14-7-2-1-3-8-14)20(26)23-11-6-12-27-18-10-5-4-9-16(18)23/h1-5,7-10,17H,6,11-13H2,(H2,21,25)
InChIKeyOCPKNYWFJWCDIF-UHFFFAOYSA-N
XLogP2.64
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-5-(3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide
CID 95290092
(3S)-5-(morpholine-4-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide
CID 36619986
5-(8-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide
CID 55632538
(3S)-5-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide
CID 96998888
methyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 95597362
cycloheptyl 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 91641460
(3R)-2-phenyl-5-[(2S)-2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydropyrazole-3-carboxamide
CID 51942518
2-phenyl-5-[4-(2-pyridin-2-ylacetyl)piperazine-1-carbonyl]-3,4-dihydropyrazole-3-carboxamide
CID 56521146
prop-2-enyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 94026024
5-N-benzhydryl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 46577919
2,5-diphenyl-3,4-dihydropyrazole-3-carboxamide
CID 175059714
1-(2,3-diphenyl-3,4-dihydropyrazole-5-carbonyl)piperidine-2-carboxamide
CID 112814319

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide?
The IUPAC name of 5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide (CID 55560255) is 5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide.
What is the SMILES notation for 5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide?
The canonical SMILES for 5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide is NC(=O)C1CC(C(=O)N2CCCSc3ccccc32)=NN1c1ccccc1.
What is the InChIKey of 5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide?
The InChIKey is OCPKNYWFJWCDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c21-19(25)17-13-15(22-24(17)14-7-2-1-3-8-14)20(26)23-11-6-12-27-18-10-5-4-9-16(18)23/h1-5,7-10,17H,6,11-13H2,(H2,21,25).
What are the key properties of 5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide?
5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide has a molecular weight of 380.47 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 55560255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).